(Z)-2-fluoro-1-[3-[[8-fluoro-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C35H36F6N8O2 — CID 177060900

IUPAC(Z)-2-fluoro-1-[3-[[8-fluoro-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc(N(C)C2CCN(C(=O)/C(F)=C/c3cccnn3)C2)c2cnc(-c3cccc(C)c3C(F)(F)F)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C28H24F5N7O2.C7H12FN/c1-15-6-4-8-18(21(15)28(31,32)33)23-22(30)24-19(13-34-23)25(37-27(36-24)42-3)39(2)17-9-11-40(14-17)26(41)20(29)12-16-7-5-10-35-38-16;8-6-4-7-2-1-3-9(7)5-6/h4-8,10,12-13,17H,9,11,14H2,1-3H3;6-7H,1-5H2/b20-12-;
InChIKeyABMRMZRLFNFDFW-GRWWMUSUSA-N
MW714.72 g/mol
LogP6.20
Rot. Bonds6

About (Z)-2-fluoro-1-[3-[[8-fluoro-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(Z)-2-fluoro-1-[3-[[8-fluoro-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 177060900) has the molecular formula C35H36F6N8O2 and a molecular weight of 714.72 g/mol. Its IUPAC name is (Z)-2-fluoro-1-[3-[[8-fluoro-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name(Z)-2-fluoro-1-[3-[[8-fluoro-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID177060900
Molecular FormulaC35H36F6N8O2
Molecular Weight714.72 g/mol
Exact Mass714.29
IUPAC Name(Z)-2-fluoro-1-[3-[[8-fluoro-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc(N(C)C2CCN(C(=O)/C(F)=C/c3cccnn3)C2)c2cnc(-c3cccc(C)c3C(F)(F)F)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C28H24F5N7O2.C7H12FN/c1-15-6-4-8-18(21(15)28(31,32)33)23-22(30)24-19(13-34-23)25(37-27(36-24)42-3)39(2)17-9-11-40(14-17)26(41)20(29)12-16-7-5-10-35-38-16;8-6-4-7-2-1-3-9(7)5-6/h4-8,10,12-13,17H,9,11,14H2,1-3H3;6-7H,1-5H2/b20-12-;
InChIKeyABMRMZRLFNFDFW-GRWWMUSUSA-N
XLogP6.20
TPSA100.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.72
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-fluoro-1-[3-[[8-fluoro-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

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Related Compounds

US11247989, Example 117
CID 132186460
US11247989, Example 125
CID 132186787
US11247989, Example 122
CID 139382554
US11247989, Example 116
CID 132186850
US20250019387, Example 253
CID 168260115
US20250019387, Example 206
CID 168260129
US20250019387, Example 192
CID 168260146
US20250019387, Example 185
CID 168260157
US20250019387, Example 307
CID 168260163
US20250019387, Example 306
CID 168260164
US20250019387, Example 302
CID 168260170
US20250019387, Example 203
CID 168260191

Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-1-[3-[[8-fluoro-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of (Z)-2-fluoro-1-[3-[[8-fluoro-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 177060900) is (Z)-2-fluoro-1-[3-[[8-fluoro-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for (Z)-2-fluoro-1-[3-[[8-fluoro-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for (Z)-2-fluoro-1-[3-[[8-fluoro-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(N(C)C2CCN(C(=O)/C(F)=C/c3cccnn3)C2)c2cnc(-c3cccc(C)c3C(F)(F)F)c(F)c2n1.FC1CC2CCCN2C1.
What is the InChIKey of (Z)-2-fluoro-1-[3-[[8-fluoro-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is ABMRMZRLFNFDFW-GRWWMUSUSA-N. The full InChI is InChI=1S/C28H24F5N7O2.C7H12FN/c1-15-6-4-8-18(21(15)28(31,32)33)23-22(30)24-19(13-34-23)25(37-27(36-24)42-3)39(2)17-9-11-40(14-17)26(41)20(29)12-16-7-5-10-35-38-16;8-6-4-7-2-1-3-9(7)5-6/h4-8,10,12-13,17H,9,11,14H2,1-3H3;6-7H,1-5H2/b20-12-;.
What are the key properties of (Z)-2-fluoro-1-[3-[[8-fluoro-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
(Z)-2-fluoro-1-[3-[[8-fluoro-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 714.72 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-1-[3-[[8-fluoro-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 177060900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).